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Information card for entry 1550082
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| Coordinates | 1550082.cif |
|---|---|
| Structure factors | 1550082.hkl |
| Original IUCr paper | HTML |
| Chemical name | Diethyl 4-(4-chloro-2-propyl-1<i>H</i>-imidazol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate monohydrate |
|---|---|
| Formula | C19 H28 Cl N3 O5 |
| Calculated formula | C19 H28 Cl N3 O5 |
| SMILES | Clc1nc([nH]c1C1C(=C(NC(=C1C(=O)OCC)C)C)C(=O)OCC)CCC.O |
| Title of publication | Diethyl 4-(4-chloro-2-propyl-1<i>H</i>-imidazol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate monohydrate |
| Authors of publication | Rasheeda, Kedila; Samshuddin, Seranthimata; Swathi, Phadke N.; Alva, Vijaya D. P.; Mague, Joel T.; Ramli, Youssef |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 10 |
| Pages of publication | x181470 |
| a | 8.5308 ± 0.0011 Å |
| b | 8.5308 ± 0.0011 Å |
| c | 31.893 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2321 ± 0.5 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 78 |
| Hermann-Mauguin space group symbol | P 43 |
| Hall space group symbol | P 4cw |
| Residual factor for all reflections | 0.0761 |
| Residual factor for significantly intense reflections | 0.0646 |
| Weighted residual factors for significantly intense reflections | 0.1727 |
| Weighted residual factors for all reflections included in the refinement | 0.182 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211574 (current) | 2018-10-20 | cif/ hkl/ Adding structures of 1550082 via cif-deposit CGI script. |
1550082.cif 1550082.hkl |
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Users of the data should acknowledge the original authors of the
structural data.